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500-77-6 molecular structure
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2,7,12,17,21,22,23,24-octaazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8(23),9,11,13(22),14,16,18(21),19-dodecaene

ChemBase ID: 129045
Molecular Formular: C16H8N8
Molecular Mass: 312.28832
Monoisotopic Mass: 312.0871923
SMILES and InChIs

SMILES:
C1=CC2=N/C/1=N\C1=N/C(=N\C3=N/C(=N\C4=N/C(=N\2)/C=C4)/C=C3)/C=C1
Canonical SMILES:
C1=C/C/2=N/C3=N/C(=N\C4=N/C(=N\C5=N/C(=N\C1=N2)/C=C5)/C=C4)/C=C3
InChI:
InChI=1S/C16H8N8/c1-2-10-17-9(1)21-11-3-4-13(18-11)23-15-7-8-16(20-15)24-14-6-5-12(19-14)22-10/h1-8H/b21-9-,21-11-,22-10-,22-12-,23-13-,23-15-,24-14-,24-16-
InChIKey:
XWHBIHBIXHSMGK-OFLSRJHASA-N

Cite this record

CBID:129045 http://www.chembase.cn/molecule-129045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,7,12,17,21,22,23,24-octaazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8(23),9,11,13(22),14,16,18(21),19-dodecaene
IUPAC Traditional name
porphyrazine
Synonyms
5,10,15,20-Tetraazaporphine
Tetraazaporphine
Tetraazaporphyrin
Tetrazaporphin
Porphyrazine
CAS Number
500-77-6
PubChem SID
162223346
PubChem CID
18965963
Chemspider ID
24785772
Wikipedia Title
Porphyrazine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4531597  LogD (pH = 7.4) -1.4531597 
Log P -1.4531597  Molar Refractivity 90.2624 cm3
Polarizability 31.428198 Å3 Polar Surface Area 98.88 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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